tert-butyl N-[N'-[[1-[(3R,4R,5S)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C22H37N9O9 — CID 176652059

IUPACtert-butyl N-[N'-[[1-[(3R,4R,5S)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCc1cn([C@H]2C(OCCN=[N+]=[N-])OC(CO)[C@@H](O)[C@@H]2O)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H37N9O9/c1-21(2,3)39-19(35)26-18(27-20(36)40-22(4,5)6)24-9-12-10-31(30-28-12)14-16(34)15(33)13(11-32)38-17(14)37-8-7-25-29-23/h10,13-17,32-34H,7-9,11H2,1-6H3,(H2,24,26,27,35,36)/t13?,14-,15-,16-,17?/m1/s1
InChIKeyYZKVEKWPBFXOGP-CUQMJCILSA-N
MW571.59 g/mol
LogP0.49
Rot. Bonds8

About tert-butyl N-[N'-[[1-[(3R,4R,5S)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[[1-[(3R,4R,5S)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 176652059) has the molecular formula C22H37N9O9 and a molecular weight of 571.59 g/mol. Its IUPAC name is tert-butyl N-[N'-[[1-[(3R,4R,5S)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[[1-[(3R,4R,5S)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID176652059
Molecular FormulaC22H37N9O9
Molecular Weight571.59 g/mol
Exact Mass571.27
IUPAC Nametert-butyl N-[N'-[[1-[(3R,4R,5S)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCc1cn([C@H]2C(OCCN=[N+]=[N-])OC(CO)[C@@H](O)[C@@H]2O)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H37N9O9/c1-21(2,3)39-19(35)26-18(27-20(36)40-22(4,5)6)24-9-12-10-31(30-28-12)14-16(34)15(33)13(11-32)38-17(14)37-8-7-25-29-23/h10,13-17,32-34H,7-9,11H2,1-6H3,(H2,24,26,27,35,36)/t13?,14-,15-,16-,17?/m1/s1
InChIKeyYZKVEKWPBFXOGP-CUQMJCILSA-N
XLogP0.49
TPSA247.64 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[N'-[[1-[(3R,4R,5S)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[[1-[(3R,4R,5S)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[[1-[(3R,4R,5S)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 176652059) is tert-butyl N-[N'-[[1-[(3R,4R,5S)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[[1-[(3R,4R,5S)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[[1-[(3R,4R,5S)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCc1cn([C@H]2C(OCCN=[N+]=[N-])OC(CO)[C@@H](O)[C@@H]2O)nn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[[1-[(3R,4R,5S)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is YZKVEKWPBFXOGP-CUQMJCILSA-N. The full InChI is InChI=1S/C22H37N9O9/c1-21(2,3)39-19(35)26-18(27-20(36)40-22(4,5)6)24-9-12-10-31(30-28-12)14-16(34)15(33)13(11-32)38-17(14)37-8-7-25-29-23/h10,13-17,32-34H,7-9,11H2,1-6H3,(H2,24,26,27,35,36)/t13?,14-,15-,16-,17?/m1/s1.
What are the key properties of tert-butyl N-[N'-[[1-[(3R,4R,5S)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[[1-[(3R,4R,5S)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 571.59 g/mol, XLogP of 0.49, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[[1-[(3R,4R,5S)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 176652059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).